The development of visible-light active photocatalysts is highly desirable for CO₂ reduction to hydrocarbons and alcohols using sunlight. Here, we report the metal-organic frameworks (MOF) of amino-benzene dicarboxylate with titanium oxocluster center (NH₂-MIL-125(Ti)) and modified with reduced graphene oxide (RGO), RGO-NH₂-MIL-125(Ti), ideal for the visible-light-driven photocatalytic reduction of CO₂ to hydrocarbons and methanol. The catalyst provides high quantum efficiency and selectivity for methanol. The cluster model and self-consistent charge density functional tight binding methods were used to investigate the photogenerated charge separation for NH₂-MIL-125(Ti). The quantum modelling suggests that holes were accumulated in the central ring Ti₈O₈(OH)₄, where strongly adsorbed electron donor, triethanolamine, undergoes photooxidation while electrons were located in the organic ligand of MOF including the NH₂ group. The binding affinity of NH₂ reaction sites to CO₂ possibly work to improve the photocatalytic reduction of CO₂ to methanol. The RGO also play an important role for charge separation and better photocatalytic reduction with RGO-NH₂-MIL-125(Ti).

对于使用阳光将CO ₂还原为碳氢化合物和醇类，非常需要开发可见光活性光催化剂。在这里，我们报告了氨基苯二甲酸钛氧簇中心（NH ₂ -MIL-125（Ti））并用还原氧化石墨烯（RGO），RGO-NH ₂ -MIL-125改性的金属有机骨架（MOF）（Ti），非常适合在可见光驱动下将CO ₂光催化还原为烃和甲醇。该催化剂对甲醇具有高量子效率和选择性。利用簇模型和自洽电荷密度泛函紧密结合方法研究了NH ₂的光生电荷分离-MIL-125（Ti）。量子模型表明，空穴聚集在中心环Ti ₈ O ₈（OH）_4中，在那里强吸附的电子给体三乙醇胺发生光氧化，而电子位于包含NH ₂基团的MOF有机配体中。NH ₂反应位点与CO ₂的结合亲和力可能有助于改善CO ₂对甲醇的光催化还原。RGO对于RGO-NH ₂ -MIL-125（Ti）的电荷分离和更好的光催化还原也起着重要的作用。